Quantum chemical exploration of polymerized forms of polycyclic aromatic hydrocarbons: D6h tetramer and polymer of coronene

Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto

Research output: Contribution to journalArticlepeer-review

Abstract

The existence of new forms of polymerized coronene has been predicted by quantum chemical calculations. We optimized two [18]-di-coronenes in a D6h-capsule-form with eighteen CC-bonds on perimeters and with two benzene-rings on the central axis and obtained [18,6,18]-tetra-coronene in a D6h-tube-form with six CC-bonds connecting the two central benzene-rings. Furthermore, [18,6]-poly-coronene in a D6h-tube-form was produced by repeatedly connecting the central benzene rings of the tetramers. The high energy barriers around the polymerized coronenes suggest their sufficiently high kinetic stability.

Original languageEnglish
Article number137366
JournalChemical Physics Letters
Volume747
DOIs
Publication statusPublished - 2020 May 16

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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